37542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 12 13 11 24 10 25 14 27 17 7 13 15 16 15 16 17 28 29 11 12 19 13 18 14 20 21 22 23 26 17 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 12 19 1 1 11 2 13 10 18 2 1 12 1 10 14 20 1 1 13 1 6 11 21 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.3923 1.888 3.8653 1.8679 -3.4406 -0.4685 -1.1659 -2.535 -4.8037 3.0429 1.7292 2.5982 0.9865 2.2793 -1.2891 -2.4105 -3.5364 1.2085 3.6063 3.3275 1.2555 1.4649 3.1592 2.3976 4.6769 -0.9386 1.0881 -4.939 -5.6339 -0.5531 2.3434 1.0931 -3.2215 -1.854 0.7913 -0.3029 1.5008 -0.0596 0.2641 0.969 -0.9473 0.7451 -2.1586 1.8588 0.1792 -0.6477 0.4929 0.0262 -1.222 1.4858 -1.9584 -2.4844 2.7451 0.594 2.8423 -2.9182 0.9174 -0.5992 -1.0023 1.0678 -0.3151 -0.2838 0.5635 -0.4022 -0.0614 -0.3852 0.2197 0.5061 0.7805 -0.3074 -0.5279 0.5578 -0.5931 -0.0652 0.2482 1.6194 1.4128 -1.0779 -1.2913 1.2612 1.1201 0.3436 -0.5101 -0.8722 -0.7795 -0.0201 0.4412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000092A600000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.7102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 68.738 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18341048613932473801 10616163 171 18335707203577530555 10618630 7 18260550021909764975 11067466 332 18408892858043279796 12251169 10 18131068264057889829 12500047 106 18261946341616414597 12506688 2 18339645525289294274 12932764 1 17917418835143900437 13296908 3 18336826390254810637 13533116 47 18271526412694720947 14252887 29 18260838119863124979 14350558 41 18260553307327605423 15375358 24 18187642544090999907 15375462 189 18272928319319937182 15375462 6 18409727352613598861 16945 1 18270381880665886116 17804303 29 18194125122772125687 17834074 16 18409730638495610779 19049666 15 18267013960364442537 19107657 46 18335703887968227535 20281407 28 18335708247401834761 20442098 301 18342451552067642823 20645477 70 18342170030009712159 21501502 16 18338517417616228552 21730867 7 18342459261433290034 23184049 29 18191861215366453098 23557571 272 17385435497158448789 23559900 14 18334852779826065316 2871803 45 18334294257889064983 31174 14 18343860026388814865 33824 294 18410853295486113987 474229 33 18335983181443943002 5902787 121 17973715879686806194 7364860 26 18412824651442228710 81228 2 17968099681777240813 9709674 26 18335140856341868843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.58 7.02 2.49 0.85 5.46 1.27 0.04 1.37 0.82 -1.33 0.17 -0.29 -0.14 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 633.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 8 37 28 32 15 52 24 53 47 27 11 23 38 58 31 16 51 13 5 25 7 54 48 20 33 60 1 39 21 55 6 26 12 34 40 59 4 19 56 3 49 14 35 18 46 43 9 50 22 57 2 45 17 30 10 44 41 36 42 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.54 14 0.28 15 0.04 16 0.43 17 0.72 2 -0.68 24 0.4 25 0.4 26 0.15 27 0.4 28 0.37 29 0.37 3 -0.68 4 -0.68 5 -0.57 6 0.31 7 -0.71 8 -0.57 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 9 donor 3 6 8 15 cation 3 7 8 16 cation 5 1 10 11 12 13 rings 5 6 7 8 15 16 rings 17 4 4 0 0 0 0 0 1 2